1 compounds in matrix
5 best compound-target hits listed
5 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T05 | T08 | T10 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z19673935 | 0.926 | 0.829 | 5 | 0.85 | 0.78 | 0.93 | 0.77 | 0.81 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19673935 | T10 native IFP available |
T10 selection_import_t10 |
0.926 | 1.000 | 0.789 | native_similarity | final_rank_score | -14.2636 | -1.09243 | 16 | 15 | Pose |
| Z19673935 | T05 native IFP available |
T05 selection_import_t05 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -18.139 | -1.13932 | 14 | 3 | Pose |
| Z19673935 | T22 native IFP available |
T22 selection_import_t22 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -18.1505 | -1.30012 | 20 | 11 | Pose |
| Z19673935 | T08 native IFP available |
T08 selection_import_t08 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -26.2892 | -1.33888 | 12 | 6 | Pose |
| Z19673935 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -15.6787 | -0.860816 | 14 | 5 | Pose |